Materials Data on Ti2(Mo3Se4)5 by Materials Project
Ti2(Mo3Se4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with eight MoSe5 square pyramids, edges with four MoSe5 square pyramids, and faces with two MoSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.47–3.09 Å. In the second Ti4+ site, Ti4+ is bonded to six Se2- atoms to form distorted TiSe6 octahedra that share corners with eight MoSe5 square pyramids, edges with four MoSe5 square pyramids, and faces with two MoSe5 square pyramids. There are a spread of Ti–Se bond distances ranging from 2.48–3.09 Å. There are fifteen inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the second Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. There are a spread of Mo–Se bond distances ranging from 2.58–2.66 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mo–Se bond distances ranging from 2.56–2.67 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.77 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–Se bond distances ranging from 2.53–2.71 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two equivalent TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.80 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mo–Se bond distances ranging from 2.57–2.70 Å. In the tenth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Se bond distances ranging from 2.57–2.66 Å. In the eleventh Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.78 Å. In the twelfth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the thirteenth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent TiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the fourteenth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent TiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.79 Å. In the fifteenth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one TiSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mo–Se bond distances ranging from 2.57–2.70 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.13+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ti4+ and three Mo+2.13+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.13+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ti4+ and four Mo+2.13+ atoms.